USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 356 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 36 CYS SG : rot 150:sc= -0.371 USER MOD Set 1.2: A 39 CYS SG : rot -53:sc= -4.21! USER MOD Set 1.3: A 44 HIS : no HD1:sc= -8.48! C(o=-13!,f=-13!) USER MOD Set 1.4: A 49 CYS SG : rot 180:sc= 0 USER MOD Set 2.1: A 9 GLN : amide:sc= -0.308 K(o=-1.9,f=-1.2) USER MOD Set 2.2: A 27 ASN : amide:sc= -1.57 K(o=-1.9,f=-0.94) USER MOD Set 3.1: A 15 CYS SG : rot 165:sc= -0.129! USER MOD Set 3.2: A 17 ASN : amide:sc= 0.509 K(o=-1.6,f=-8.5!) USER MOD Set 3.3: A 18 CYS SG : rot -64:sc= -1.93 USER MOD Set 3.4: A 23 HIS : no HE2:sc= 0.0096 K(o=-1.6,f=-8.4) USER MOD Set 3.5: A 28 CYS SG : rot 78:sc= -0.0087 USER MOD Single : A 5 ASN : amide:sc=-0.00738 X(o=-0.0074,f=-0.0054) USER MOD Single : A 8 ASN : amide:sc= -12.1! C(o=-12!,f=-17!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ -160:sc= -0.0107 (180deg=-0.222) USER MOD Single : A 45 GLN : amide:sc= -0.237 X(o=-0.24,f=-0.51) USER MOD Single : A 46 MET CE :methyl -139:sc= -0.022 (180deg=-0.299) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 THR OG1 : rot -31:sc= 0.994 USER MOD ----------------------------------------------------------------- ATOM 713 N ASN A 5 7.613 -9.920 -3.431 1.00 0.00 N ATOM 714 CA ASN A 5 8.233 -8.919 -4.283 1.00 0.00 C ATOM 715 C ASN A 5 9.029 -7.941 -3.416 1.00 0.00 C ATOM 716 O ASN A 5 9.881 -7.209 -3.920 1.00 0.00 O ATOM 717 CB ASN A 5 7.179 -8.121 -5.051 1.00 0.00 C ATOM 718 CG ASN A 5 7.613 -7.891 -6.500 1.00 0.00 C ATOM 719 OD1 ASN A 5 7.732 -8.810 -7.293 1.00 0.00 O ATOM 720 ND2 ASN A 5 7.844 -6.616 -6.801 1.00 0.00 N ATOM 0 HA ASN A 5 8.882 -9.434 -4.992 1.00 0.00 H new ATOM 0 HB2 ASN A 5 6.229 -8.655 -5.033 1.00 0.00 H new ATOM 0 HB3 ASN A 5 7.015 -7.162 -4.560 1.00 0.00 H new ATOM 0 HD21 ASN A 5 8.140 -6.360 -7.743 1.00 0.00 H new ATOM 0 HD22 ASN A 5 7.725 -5.895 -6.090 1.00 0.00 H new ATOM 727 N PHE A 6 8.723 -7.958 -2.127 1.00 0.00 N ATOM 728 CA PHE A 6 9.400 -7.081 -1.186 1.00 0.00 C ATOM 729 C PHE A 6 10.908 -7.340 -1.181 1.00 0.00 C ATOM 730 O PHE A 6 11.678 -6.529 -0.671 1.00 0.00 O ATOM 731 CB PHE A 6 8.835 -7.395 0.201 1.00 0.00 C ATOM 732 CG PHE A 6 9.628 -6.768 1.351 1.00 0.00 C ATOM 733 CD1 PHE A 6 10.680 -7.436 1.897 1.00 0.00 C ATOM 734 CD2 PHE A 6 9.279 -5.543 1.828 1.00 0.00 C ATOM 735 CE1 PHE A 6 11.414 -6.854 2.963 1.00 0.00 C ATOM 736 CE2 PHE A 6 10.014 -4.961 2.895 1.00 0.00 C ATOM 737 CZ PHE A 6 11.066 -5.629 3.440 1.00 0.00 C ATOM 0 H PHE A 6 8.016 -8.565 -1.712 1.00 0.00 H new ATOM 0 HA PHE A 6 9.240 -6.040 -1.465 1.00 0.00 H new ATOM 0 HB2 PHE A 6 7.804 -7.045 0.250 1.00 0.00 H new ATOM 0 HB3 PHE A 6 8.811 -8.476 0.336 1.00 0.00 H new ATOM 0 HD1 PHE A 6 10.956 -8.409 1.519 1.00 0.00 H new ATOM 0 HD2 PHE A 6 8.443 -5.013 1.396 1.00 0.00 H new ATOM 0 HE1 PHE A 6 12.249 -7.384 3.396 1.00 0.00 H new ATOM 0 HE2 PHE A 6 9.738 -3.988 3.274 1.00 0.00 H new ATOM 0 HZ PHE A 6 11.625 -5.187 4.251 1.00 0.00 H new ATOM 747 N ARG A 7 11.283 -8.473 -1.756 1.00 0.00 N ATOM 748 CA ARG A 7 12.685 -8.849 -1.825 1.00 0.00 C ATOM 749 C ARG A 7 13.480 -7.792 -2.593 1.00 0.00 C ATOM 750 O ARG A 7 14.711 -7.799 -2.572 1.00 0.00 O ATOM 751 CB ARG A 7 12.858 -10.206 -2.510 1.00 0.00 C ATOM 752 CG ARG A 7 12.435 -11.347 -1.583 1.00 0.00 C ATOM 753 CD ARG A 7 12.378 -12.675 -2.339 1.00 0.00 C ATOM 754 NE ARG A 7 11.060 -12.831 -2.992 1.00 0.00 N ATOM 755 CZ ARG A 7 10.785 -12.426 -4.250 1.00 0.00 C ATOM 756 NH1 ARG A 7 11.737 -11.836 -5.003 1.00 0.00 N ATOM 757 NH2 ARG A 7 9.570 -12.615 -4.732 1.00 0.00 N ATOM 0 H ARG A 7 10.640 -9.143 -2.178 1.00 0.00 H new ATOM 0 HA ARG A 7 13.060 -8.920 -0.804 1.00 0.00 H new ATOM 0 HB2 ARG A 7 12.263 -10.235 -3.423 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.899 -10.339 -2.804 1.00 0.00 H new ATOM 0 HG2 ARG A 7 13.138 -11.426 -0.754 1.00 0.00 H new ATOM 0 HG3 ARG A 7 11.458 -11.127 -1.152 1.00 0.00 H new ATOM 0 HD2 ARG A 7 13.170 -12.711 -3.087 1.00 0.00 H new ATOM 0 HD3 ARG A 7 12.552 -13.502 -1.651 1.00 0.00 H new ATOM 0 HE ARG A 7 10.312 -13.273 -2.458 1.00 0.00 H new ATOM 0 HH11 ARG A 7 12.673 -11.693 -4.622 1.00 0.00 H new ATOM 0 HH12 ARG A 7 11.521 -11.533 -5.953 1.00 0.00 H new ATOM 0 HH21 ARG A 7 8.856 -13.061 -4.156 1.00 0.00 H new ATOM 0 HH22 ARG A 7 9.345 -12.315 -5.681 1.00 0.00 H new ATOM 770 N ASN A 8 12.746 -6.907 -3.251 1.00 0.00 N ATOM 771 CA ASN A 8 13.368 -5.846 -4.025 1.00 0.00 C ATOM 772 C ASN A 8 14.278 -5.022 -3.111 1.00 0.00 C ATOM 773 O ASN A 8 15.340 -4.566 -3.534 1.00 0.00 O ATOM 774 CB ASN A 8 12.316 -4.906 -4.617 1.00 0.00 C ATOM 775 CG ASN A 8 11.506 -4.225 -3.512 1.00 0.00 C ATOM 776 OD1 ASN A 8 11.363 -4.729 -2.410 1.00 0.00 O ATOM 777 ND2 ASN A 8 10.986 -3.053 -3.867 1.00 0.00 N ATOM 0 H ASN A 8 11.726 -6.903 -3.264 1.00 0.00 H new ATOM 0 HA ASN A 8 13.935 -6.306 -4.834 1.00 0.00 H new ATOM 0 HB2 ASN A 8 12.804 -4.151 -5.234 1.00 0.00 H new ATOM 0 HB3 ASN A 8 11.647 -5.467 -5.270 1.00 0.00 H new ATOM 0 HD21 ASN A 8 10.429 -2.519 -3.200 1.00 0.00 H new ATOM 0 HD22 ASN A 8 11.144 -2.688 -4.806 1.00 0.00 H new ATOM 784 N GLN A 9 13.829 -4.855 -1.876 1.00 0.00 N ATOM 785 CA GLN A 9 14.588 -4.094 -0.900 1.00 0.00 C ATOM 786 C GLN A 9 15.968 -4.722 -0.693 1.00 0.00 C ATOM 787 O GLN A 9 16.833 -4.133 -0.046 1.00 0.00 O ATOM 788 CB GLN A 9 13.830 -3.987 0.425 1.00 0.00 C ATOM 789 CG GLN A 9 12.886 -2.785 0.421 1.00 0.00 C ATOM 790 CD GLN A 9 12.588 -2.317 1.848 1.00 0.00 C ATOM 791 OE1 GLN A 9 11.456 -2.305 2.301 1.00 0.00 O ATOM 792 NE2 GLN A 9 13.665 -1.933 2.526 1.00 0.00 N ATOM 0 H GLN A 9 12.948 -5.234 -1.529 1.00 0.00 H new ATOM 0 HA GLN A 9 14.724 -3.083 -1.284 1.00 0.00 H new ATOM 0 HB2 GLN A 9 13.261 -4.900 0.597 1.00 0.00 H new ATOM 0 HB3 GLN A 9 14.539 -3.894 1.247 1.00 0.00 H new ATOM 0 HG2 GLN A 9 13.333 -1.969 -0.147 1.00 0.00 H new ATOM 0 HG3 GLN A 9 11.955 -3.051 -0.080 1.00 0.00 H new ATOM 0 HE21 GLN A 9 14.584 -1.969 2.086 1.00 0.00 H new ATOM 0 HE22 GLN A 9 13.572 -1.603 3.487 1.00 0.00 H new ATOM 801 N ARG A 10 16.131 -5.912 -1.254 1.00 0.00 N ATOM 802 CA ARG A 10 17.391 -6.627 -1.140 1.00 0.00 C ATOM 803 C ARG A 10 18.535 -5.781 -1.700 1.00 0.00 C ATOM 804 O ARG A 10 19.704 -6.063 -1.445 1.00 0.00 O ATOM 805 CB ARG A 10 17.337 -7.960 -1.888 1.00 0.00 C ATOM 806 CG ARG A 10 17.171 -7.738 -3.392 1.00 0.00 C ATOM 807 CD ARG A 10 16.681 -9.012 -4.083 1.00 0.00 C ATOM 808 NE ARG A 10 16.019 -8.672 -5.363 1.00 0.00 N ATOM 809 CZ ARG A 10 15.089 -9.445 -5.962 1.00 0.00 C ATOM 810 NH1 ARG A 10 14.702 -10.611 -5.403 1.00 0.00 N ATOM 811 NH2 ARG A 10 14.562 -9.043 -7.104 1.00 0.00 N ATOM 0 H ARG A 10 15.411 -6.399 -1.789 1.00 0.00 H new ATOM 0 HA ARG A 10 17.566 -6.824 -0.082 1.00 0.00 H new ATOM 0 HB2 ARG A 10 18.250 -8.525 -1.699 1.00 0.00 H new ATOM 0 HB3 ARG A 10 16.508 -8.559 -1.511 1.00 0.00 H new ATOM 0 HG2 ARG A 10 16.462 -6.929 -3.568 1.00 0.00 H new ATOM 0 HG3 ARG A 10 18.122 -7.428 -3.825 1.00 0.00 H new ATOM 0 HD2 ARG A 10 17.521 -9.682 -4.265 1.00 0.00 H new ATOM 0 HD3 ARG A 10 15.985 -9.543 -3.434 1.00 0.00 H new ATOM 0 HE ARG A 10 16.282 -7.799 -5.821 1.00 0.00 H new ATOM 0 HH11 ARG A 10 15.113 -10.915 -4.520 1.00 0.00 H new ATOM 0 HH12 ARG A 10 13.998 -11.188 -5.863 1.00 0.00 H new ATOM 0 HH21 ARG A 10 14.859 -8.160 -7.520 1.00 0.00 H new ATOM 0 HH22 ARG A 10 13.858 -9.615 -7.570 1.00 0.00 H new ATOM 824 N LYS A 11 18.158 -4.759 -2.457 1.00 0.00 N ATOM 825 CA LYS A 11 19.138 -3.871 -3.056 1.00 0.00 C ATOM 826 C LYS A 11 19.051 -2.497 -2.387 1.00 0.00 C ATOM 827 O LYS A 11 19.796 -2.211 -1.451 1.00 0.00 O ATOM 828 CB LYS A 11 18.962 -3.826 -4.575 1.00 0.00 C ATOM 829 CG LYS A 11 20.034 -2.950 -5.226 1.00 0.00 C ATOM 830 CD LYS A 11 19.454 -2.146 -6.392 1.00 0.00 C ATOM 831 CE LYS A 11 19.116 -3.059 -7.572 1.00 0.00 C ATOM 832 NZ LYS A 11 17.649 -3.178 -7.732 1.00 0.00 N ATOM 0 H LYS A 11 17.187 -4.528 -2.668 1.00 0.00 H new ATOM 0 HA LYS A 11 20.147 -4.247 -2.885 1.00 0.00 H new ATOM 0 HB2 LYS A 11 19.017 -4.836 -4.981 1.00 0.00 H new ATOM 0 HB3 LYS A 11 17.973 -3.438 -4.819 1.00 0.00 H new ATOM 0 HG2 LYS A 11 20.453 -2.270 -4.484 1.00 0.00 H new ATOM 0 HG3 LYS A 11 20.852 -3.576 -5.583 1.00 0.00 H new ATOM 0 HD2 LYS A 11 18.557 -1.620 -6.065 1.00 0.00 H new ATOM 0 HD3 LYS A 11 20.170 -1.388 -6.708 1.00 0.00 H new ATOM 0 HE2 LYS A 11 19.556 -2.660 -8.486 1.00 0.00 H new ATOM 0 HE3 LYS A 11 19.552 -4.045 -7.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 17.437 -3.801 -8.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 17.237 -3.579 -6.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 17.241 -2.237 -7.906 1.00 0.00 H new ATOM 845 N THR A 12 18.136 -1.684 -2.893 1.00 0.00 N ATOM 846 CA THR A 12 17.942 -0.348 -2.356 1.00 0.00 C ATOM 847 C THR A 12 16.846 0.386 -3.132 1.00 0.00 C ATOM 848 O THR A 12 17.021 1.541 -3.518 1.00 0.00 O ATOM 849 CB THR A 12 19.292 0.372 -2.382 1.00 0.00 C ATOM 850 OG1 THR A 12 19.163 1.387 -1.391 1.00 0.00 O ATOM 851 CG2 THR A 12 19.517 1.147 -3.682 1.00 0.00 C ATOM 0 H THR A 12 17.520 -1.925 -3.670 1.00 0.00 H new ATOM 0 HA THR A 12 17.596 -0.383 -1.323 1.00 0.00 H new ATOM 0 HB THR A 12 20.094 -0.355 -2.249 1.00 0.00 H new ATOM 0 HG1 THR A 12 19.995 1.902 -1.340 1.00 0.00 H new ATOM 0 HG21 THR A 12 20.489 1.639 -3.649 1.00 0.00 H new ATOM 0 HG22 THR A 12 19.488 0.458 -4.526 1.00 0.00 H new ATOM 0 HG23 THR A 12 18.735 1.897 -3.799 1.00 0.00 H new ATOM 859 N VAL A 13 15.742 -0.316 -3.340 1.00 0.00 N ATOM 860 CA VAL A 13 14.618 0.254 -4.064 1.00 0.00 C ATOM 861 C VAL A 13 14.429 1.711 -3.639 1.00 0.00 C ATOM 862 O VAL A 13 14.815 2.095 -2.535 1.00 0.00 O ATOM 863 CB VAL A 13 13.368 -0.600 -3.844 1.00 0.00 C ATOM 864 CG1 VAL A 13 13.465 -1.922 -4.606 1.00 0.00 C ATOM 865 CG2 VAL A 13 13.125 -0.843 -2.353 1.00 0.00 C ATOM 0 H VAL A 13 15.602 -1.274 -3.020 1.00 0.00 H new ATOM 0 HA VAL A 13 14.813 0.251 -5.136 1.00 0.00 H new ATOM 0 HB VAL A 13 12.514 -0.049 -4.237 1.00 0.00 H new ATOM 0 HG11 VAL A 13 12.563 -2.509 -4.432 1.00 0.00 H new ATOM 0 HG12 VAL A 13 13.567 -1.721 -5.672 1.00 0.00 H new ATOM 0 HG13 VAL A 13 14.334 -2.480 -4.258 1.00 0.00 H new ATOM 0 HG21 VAL A 13 12.231 -1.453 -2.225 1.00 0.00 H new ATOM 0 HG22 VAL A 13 13.982 -1.362 -1.924 1.00 0.00 H new ATOM 0 HG23 VAL A 13 12.989 0.112 -1.846 1.00 0.00 H new ATOM 875 N LYS A 14 13.837 2.485 -4.537 1.00 0.00 N ATOM 876 CA LYS A 14 13.593 3.891 -4.268 1.00 0.00 C ATOM 877 C LYS A 14 12.103 4.102 -3.991 1.00 0.00 C ATOM 878 O LYS A 14 11.254 3.508 -4.655 1.00 0.00 O ATOM 879 CB LYS A 14 14.134 4.756 -5.409 1.00 0.00 C ATOM 880 CG LYS A 14 13.720 6.218 -5.232 1.00 0.00 C ATOM 881 CD LYS A 14 14.873 7.161 -5.580 1.00 0.00 C ATOM 882 CE LYS A 14 14.401 8.292 -6.495 1.00 0.00 C ATOM 883 NZ LYS A 14 15.136 9.542 -6.196 1.00 0.00 N ATOM 0 H LYS A 14 13.519 2.164 -5.452 1.00 0.00 H new ATOM 0 HA LYS A 14 14.132 4.207 -3.375 1.00 0.00 H new ATOM 0 HB2 LYS A 14 15.221 4.683 -5.441 1.00 0.00 H new ATOM 0 HB3 LYS A 14 13.761 4.382 -6.362 1.00 0.00 H new ATOM 0 HG2 LYS A 14 12.862 6.436 -5.868 1.00 0.00 H new ATOM 0 HG3 LYS A 14 13.405 6.388 -4.203 1.00 0.00 H new ATOM 0 HD2 LYS A 14 15.293 7.580 -4.666 1.00 0.00 H new ATOM 0 HD3 LYS A 14 15.670 6.601 -6.070 1.00 0.00 H new ATOM 0 HE2 LYS A 14 14.555 8.013 -7.537 1.00 0.00 H new ATOM 0 HE3 LYS A 14 13.331 8.452 -6.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 14.803 10.300 -6.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 14.968 9.816 -5.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 16.154 9.390 -6.345 1.00 0.00 H new ATOM 896 N CYS A 15 11.831 4.949 -3.009 1.00 0.00 N ATOM 897 CA CYS A 15 10.458 5.246 -2.636 1.00 0.00 C ATOM 898 C CYS A 15 9.889 6.241 -3.649 1.00 0.00 C ATOM 899 O CYS A 15 10.350 7.378 -3.733 1.00 0.00 O ATOM 900 CB CYS A 15 10.363 5.772 -1.203 1.00 0.00 C ATOM 901 SG CYS A 15 8.610 6.019 -0.743 1.00 0.00 S ATOM 0 H CYS A 15 12.538 5.439 -2.460 1.00 0.00 H new ATOM 0 HA CYS A 15 9.866 4.331 -2.657 1.00 0.00 H new ATOM 0 HB2 CYS A 15 10.832 5.067 -0.516 1.00 0.00 H new ATOM 0 HB3 CYS A 15 10.907 6.713 -1.115 1.00 0.00 H new ATOM 0 HG CYS A 15 8.515 6.159 0.546 1.00 0.00 H new ATOM 906 N PHE A 16 8.895 5.777 -4.393 1.00 0.00 N ATOM 907 CA PHE A 16 8.258 6.612 -5.397 1.00 0.00 C ATOM 908 C PHE A 16 7.225 7.543 -4.760 1.00 0.00 C ATOM 909 O PHE A 16 6.442 8.181 -5.463 1.00 0.00 O ATOM 910 CB PHE A 16 7.549 5.674 -6.375 1.00 0.00 C ATOM 911 CG PHE A 16 8.477 5.035 -7.410 1.00 0.00 C ATOM 912 CD1 PHE A 16 9.437 5.784 -8.016 1.00 0.00 C ATOM 913 CD2 PHE A 16 8.342 3.719 -7.723 1.00 0.00 C ATOM 914 CE1 PHE A 16 10.298 5.191 -8.976 1.00 0.00 C ATOM 915 CE2 PHE A 16 9.204 3.126 -8.684 1.00 0.00 C ATOM 916 CZ PHE A 16 10.164 3.875 -9.290 1.00 0.00 C ATOM 0 H PHE A 16 8.515 4.833 -4.320 1.00 0.00 H new ATOM 0 HA PHE A 16 9.005 7.230 -5.896 1.00 0.00 H new ATOM 0 HB2 PHE A 16 7.053 4.884 -5.810 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.770 6.231 -6.896 1.00 0.00 H new ATOM 0 HD1 PHE A 16 9.544 6.829 -7.767 1.00 0.00 H new ATOM 0 HD2 PHE A 16 7.580 3.125 -7.241 1.00 0.00 H new ATOM 0 HE1 PHE A 16 11.060 5.786 -9.457 1.00 0.00 H new ATOM 0 HE2 PHE A 16 9.097 2.081 -8.933 1.00 0.00 H new ATOM 0 HZ PHE A 16 10.820 3.424 -10.020 1.00 0.00 H new ATOM 926 N ASN A 17 7.255 7.592 -3.436 1.00 0.00 N ATOM 927 CA ASN A 17 6.331 8.435 -2.697 1.00 0.00 C ATOM 928 C ASN A 17 7.071 9.672 -2.186 1.00 0.00 C ATOM 929 O ASN A 17 6.632 10.799 -2.409 1.00 0.00 O ATOM 930 CB ASN A 17 5.758 7.694 -1.487 1.00 0.00 C ATOM 931 CG ASN A 17 4.421 8.299 -1.056 1.00 0.00 C ATOM 932 OD1 ASN A 17 3.691 8.880 -1.842 1.00 0.00 O ATOM 933 ND2 ASN A 17 4.142 8.133 0.233 1.00 0.00 N ATOM 0 H ASN A 17 7.905 7.061 -2.856 1.00 0.00 H new ATOM 0 HA ASN A 17 5.519 8.714 -3.368 1.00 0.00 H new ATOM 0 HB2 ASN A 17 5.622 6.641 -1.732 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.466 7.740 -0.659 1.00 0.00 H new ATOM 0 HD21 ASN A 17 3.273 8.502 0.618 1.00 0.00 H new ATOM 0 HD22 ASN A 17 4.797 7.636 0.837 1.00 0.00 H new ATOM 940 N CYS A 18 8.184 9.420 -1.512 1.00 0.00 N ATOM 941 CA CYS A 18 8.990 10.499 -0.968 1.00 0.00 C ATOM 942 C CYS A 18 10.180 10.728 -1.901 1.00 0.00 C ATOM 943 O CYS A 18 10.559 11.869 -2.164 1.00 0.00 O ATOM 944 CB CYS A 18 9.438 10.205 0.465 1.00 0.00 C ATOM 945 SG CYS A 18 10.413 8.658 0.511 1.00 0.00 S ATOM 0 H CYS A 18 8.546 8.484 -1.331 1.00 0.00 H new ATOM 0 HA CYS A 18 8.392 11.409 -0.912 1.00 0.00 H new ATOM 0 HB2 CYS A 18 10.036 11.033 0.845 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.568 10.116 1.116 1.00 0.00 H new ATOM 0 HG CYS A 18 9.656 7.657 0.172 1.00 0.00 H new ATOM 950 N GLY A 19 10.738 9.624 -2.378 1.00 0.00 N ATOM 951 CA GLY A 19 11.878 9.689 -3.276 1.00 0.00 C ATOM 952 C GLY A 19 13.176 9.344 -2.542 1.00 0.00 C ATOM 953 O GLY A 19 14.248 9.823 -2.911 1.00 0.00 O ATOM 0 H GLY A 19 10.421 8.680 -2.159 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.731 8.998 -4.106 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.952 10.689 -3.703 1.00 0.00 H new ATOM 957 N LYS A 20 13.036 8.517 -1.517 1.00 0.00 N ATOM 958 CA LYS A 20 14.183 8.102 -0.728 1.00 0.00 C ATOM 959 C LYS A 20 14.405 6.600 -0.910 1.00 0.00 C ATOM 960 O LYS A 20 13.447 5.830 -0.966 1.00 0.00 O ATOM 961 CB LYS A 20 14.012 8.527 0.731 1.00 0.00 C ATOM 962 CG LYS A 20 14.694 9.872 0.995 1.00 0.00 C ATOM 963 CD LYS A 20 13.810 10.774 1.858 1.00 0.00 C ATOM 964 CE LYS A 20 14.494 11.102 3.187 1.00 0.00 C ATOM 965 NZ LYS A 20 14.139 12.469 3.630 1.00 0.00 N ATOM 0 H LYS A 20 12.145 8.123 -1.214 1.00 0.00 H new ATOM 0 HA LYS A 20 15.086 8.602 -1.077 1.00 0.00 H new ATOM 0 HB2 LYS A 20 12.951 8.600 0.970 1.00 0.00 H new ATOM 0 HB3 LYS A 20 14.435 7.766 1.387 1.00 0.00 H new ATOM 0 HG2 LYS A 20 15.649 9.708 1.494 1.00 0.00 H new ATOM 0 HG3 LYS A 20 14.910 10.367 0.048 1.00 0.00 H new ATOM 0 HD2 LYS A 20 13.591 11.696 1.320 1.00 0.00 H new ATOM 0 HD3 LYS A 20 12.856 10.281 2.047 1.00 0.00 H new ATOM 0 HE2 LYS A 20 14.194 10.378 3.945 1.00 0.00 H new ATOM 0 HE3 LYS A 20 15.575 11.019 3.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 14.612 12.675 4.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 14.447 13.157 2.913 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 13.109 12.537 3.755 1.00 0.00 H new ATOM 978 N GLU A 21 15.673 6.227 -0.996 1.00 0.00 N ATOM 979 CA GLU A 21 16.033 4.830 -1.170 1.00 0.00 C ATOM 980 C GLU A 21 16.075 4.120 0.186 1.00 0.00 C ATOM 981 O GLU A 21 16.478 4.709 1.186 1.00 0.00 O ATOM 982 CB GLU A 21 17.370 4.695 -1.900 1.00 0.00 C ATOM 983 CG GLU A 21 17.168 4.676 -3.417 1.00 0.00 C ATOM 984 CD GLU A 21 18.063 5.710 -4.103 1.00 0.00 C ATOM 985 OE1 GLU A 21 18.764 6.472 -3.421 1.00 0.00 O ATOM 986 OE2 GLU A 21 18.015 5.703 -5.391 1.00 0.00 O ATOM 0 H GLU A 21 16.465 6.868 -0.948 1.00 0.00 H new ATOM 0 HA GLU A 21 15.271 4.353 -1.786 1.00 0.00 H new ATOM 0 HB2 GLU A 21 18.023 5.524 -1.627 1.00 0.00 H new ATOM 0 HB3 GLU A 21 17.870 3.779 -1.585 1.00 0.00 H new ATOM 0 HG2 GLU A 21 17.392 3.682 -3.805 1.00 0.00 H new ATOM 0 HG3 GLU A 21 16.123 4.882 -3.651 1.00 0.00 H new ATOM 994 N GLY A 22 15.652 2.864 0.172 1.00 0.00 N ATOM 995 CA GLY A 22 15.635 2.068 1.387 1.00 0.00 C ATOM 996 C GLY A 22 14.220 1.582 1.705 1.00 0.00 C ATOM 997 O GLY A 22 14.003 0.904 2.708 1.00 0.00 O ATOM 0 H GLY A 22 15.319 2.379 -0.661 1.00 0.00 H new ATOM 0 HA2 GLY A 22 16.300 1.212 1.274 1.00 0.00 H new ATOM 0 HA3 GLY A 22 16.015 2.660 2.219 1.00 0.00 H new ATOM 1001 N HIS A 23 13.292 1.948 0.832 1.00 0.00 N ATOM 1002 CA HIS A 23 11.904 1.558 1.008 1.00 0.00 C ATOM 1003 C HIS A 23 11.084 2.024 -0.197 1.00 0.00 C ATOM 1004 O HIS A 23 11.483 2.949 -0.904 1.00 0.00 O ATOM 1005 CB HIS A 23 11.355 2.083 2.336 1.00 0.00 C ATOM 1006 CG HIS A 23 10.955 3.538 2.304 1.00 0.00 C ATOM 1007 ND1 HIS A 23 11.829 4.563 2.623 1.00 0.00 N ATOM 1008 CD2 HIS A 23 9.768 4.129 1.986 1.00 0.00 C ATOM 1009 CE1 HIS A 23 11.186 5.714 2.500 1.00 0.00 C ATOM 1010 NE2 HIS A 23 9.908 5.444 2.106 1.00 0.00 N ATOM 0 H HIS A 23 13.475 2.510 0.001 1.00 0.00 H new ATOM 0 HA HIS A 23 11.832 0.471 1.056 1.00 0.00 H new ATOM 0 HB2 HIS A 23 10.489 1.485 2.621 1.00 0.00 H new ATOM 0 HB3 HIS A 23 12.109 1.941 3.110 1.00 0.00 H new ATOM 0 HD1 HIS A 23 12.803 4.451 2.905 1.00 0.00 H new ATOM 0 HD2 HIS A 23 8.867 3.615 1.687 1.00 0.00 H new ATOM 0 HE1 HIS A 23 11.601 6.695 2.680 1.00 0.00 H new ATOM 1018 N ILE A 24 9.954 1.362 -0.395 1.00 0.00 N ATOM 1019 CA ILE A 24 9.074 1.697 -1.502 1.00 0.00 C ATOM 1020 C ILE A 24 7.810 2.366 -0.959 1.00 0.00 C ATOM 1021 O ILE A 24 7.492 2.235 0.222 1.00 0.00 O ATOM 1022 CB ILE A 24 8.796 0.460 -2.357 1.00 0.00 C ATOM 1023 CG1 ILE A 24 7.778 -0.459 -1.679 1.00 0.00 C ATOM 1024 CG2 ILE A 24 10.094 -0.275 -2.698 1.00 0.00 C ATOM 1025 CD1 ILE A 24 7.290 -1.543 -2.642 1.00 0.00 C ATOM 0 H ILE A 24 9.627 0.595 0.193 1.00 0.00 H new ATOM 0 HA ILE A 24 9.554 2.415 -2.167 1.00 0.00 H new ATOM 0 HB ILE A 24 8.356 0.789 -3.298 1.00 0.00 H new ATOM 0 HG12 ILE A 24 8.229 -0.923 -0.802 1.00 0.00 H new ATOM 0 HG13 ILE A 24 6.930 0.129 -1.328 1.00 0.00 H new ATOM 0 HG21 ILE A 24 9.867 -1.150 -3.306 1.00 0.00 H new ATOM 0 HG22 ILE A 24 10.755 0.391 -3.253 1.00 0.00 H new ATOM 0 HG23 ILE A 24 10.586 -0.590 -1.778 1.00 0.00 H new ATOM 0 HD11 ILE A 24 6.567 -2.182 -2.134 1.00 0.00 H new ATOM 0 HD12 ILE A 24 6.817 -1.076 -3.506 1.00 0.00 H new ATOM 0 HD13 ILE A 24 8.137 -2.144 -2.972 1.00 0.00 H new ATOM 1037 N ALA A 25 7.123 3.069 -1.847 1.00 0.00 N ATOM 1038 CA ALA A 25 5.901 3.758 -1.473 1.00 0.00 C ATOM 1039 C ALA A 25 4.990 2.796 -0.710 1.00 0.00 C ATOM 1040 O ALA A 25 4.313 3.194 0.237 1.00 0.00 O ATOM 1041 CB ALA A 25 5.230 4.327 -2.725 1.00 0.00 C ATOM 0 H ALA A 25 7.390 3.176 -2.826 1.00 0.00 H new ATOM 0 HA ALA A 25 6.122 4.596 -0.812 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.313 4.844 -2.443 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.906 5.028 -3.213 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.992 3.514 -3.412 1.00 0.00 H new ATOM 1047 N LYS A 26 5.002 1.545 -1.150 1.00 0.00 N ATOM 1048 CA LYS A 26 4.185 0.522 -0.520 1.00 0.00 C ATOM 1049 C LYS A 26 4.582 0.393 0.952 1.00 0.00 C ATOM 1050 O LYS A 26 3.721 0.319 1.827 1.00 0.00 O ATOM 1051 CB LYS A 26 4.278 -0.791 -1.299 1.00 0.00 C ATOM 1052 CG LYS A 26 3.899 -0.586 -2.767 1.00 0.00 C ATOM 1053 CD LYS A 26 2.422 -0.907 -3.003 1.00 0.00 C ATOM 1054 CE LYS A 26 2.256 -2.289 -3.639 1.00 0.00 C ATOM 1055 NZ LYS A 26 0.832 -2.552 -3.944 1.00 0.00 N ATOM 0 H LYS A 26 5.565 1.218 -1.935 1.00 0.00 H new ATOM 0 HA LYS A 26 3.133 0.806 -0.543 1.00 0.00 H new ATOM 0 HB2 LYS A 26 5.292 -1.186 -1.233 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.617 -1.532 -0.849 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.102 0.445 -3.058 1.00 0.00 H new ATOM 0 HG3 LYS A 26 4.518 -1.223 -3.398 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.883 -0.871 -2.056 1.00 0.00 H new ATOM 0 HD3 LYS A 26 1.980 -0.149 -3.650 1.00 0.00 H new ATOM 0 HE2 LYS A 26 2.847 -2.348 -4.553 1.00 0.00 H new ATOM 0 HE3 LYS A 26 2.637 -3.055 -2.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.737 -3.494 -4.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 0.276 -2.516 -3.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.480 -1.831 -4.606 1.00 0.00 H new ATOM 1068 N ASN A 27 5.888 0.370 1.180 1.00 0.00 N ATOM 1069 CA ASN A 27 6.408 0.251 2.531 1.00 0.00 C ATOM 1070 C ASN A 27 6.690 1.648 3.089 1.00 0.00 C ATOM 1071 O ASN A 27 7.312 1.786 4.142 1.00 0.00 O ATOM 1072 CB ASN A 27 7.720 -0.537 2.548 1.00 0.00 C ATOM 1073 CG ASN A 27 7.520 -1.946 1.988 1.00 0.00 C ATOM 1074 OD1 ASN A 27 6.623 -2.676 2.378 1.00 0.00 O ATOM 1075 ND2 ASN A 27 8.402 -2.288 1.053 1.00 0.00 N ATOM 0 H ASN A 27 6.600 0.432 0.452 1.00 0.00 H new ATOM 0 HA ASN A 27 5.665 -0.271 3.134 1.00 0.00 H new ATOM 0 HB2 ASN A 27 8.472 -0.011 1.959 1.00 0.00 H new ATOM 0 HB3 ASN A 27 8.099 -0.598 3.568 1.00 0.00 H new ATOM 0 HD21 ASN A 27 8.352 -3.209 0.617 1.00 0.00 H new ATOM 0 HD22 ASN A 27 9.129 -1.630 0.772 1.00 0.00 H new ATOM 1082 N CYS A 28 6.217 2.648 2.360 1.00 0.00 N ATOM 1083 CA CYS A 28 6.409 4.029 2.769 1.00 0.00 C ATOM 1084 C CYS A 28 5.321 4.386 3.783 1.00 0.00 C ATOM 1085 O CYS A 28 4.151 4.058 3.584 1.00 0.00 O ATOM 1086 CB CYS A 28 6.407 4.980 1.571 1.00 0.00 C ATOM 1087 SG CYS A 28 6.771 6.685 2.124 1.00 0.00 S ATOM 0 H CYS A 28 5.701 2.529 1.488 1.00 0.00 H new ATOM 0 HA CYS A 28 7.388 4.139 3.235 1.00 0.00 H new ATOM 0 HB2 CYS A 28 7.150 4.659 0.841 1.00 0.00 H new ATOM 0 HB3 CYS A 28 5.438 4.949 1.074 1.00 0.00 H new ATOM 0 HG CYS A 28 8.048 6.811 2.331 1.00 0.00 H new ATOM 1092 N ARG A 29 5.743 5.052 4.847 1.00 0.00 N ATOM 1093 CA ARG A 29 4.819 5.457 5.892 1.00 0.00 C ATOM 1094 C ARG A 29 3.991 6.658 5.433 1.00 0.00 C ATOM 1095 O ARG A 29 2.838 6.812 5.834 1.00 0.00 O ATOM 1096 CB ARG A 29 5.565 5.822 7.177 1.00 0.00 C ATOM 1097 CG ARG A 29 4.861 5.242 8.405 1.00 0.00 C ATOM 1098 CD ARG A 29 5.400 3.849 8.739 1.00 0.00 C ATOM 1099 NE ARG A 29 4.540 2.813 8.126 1.00 0.00 N ATOM 1100 CZ ARG A 29 4.850 1.499 8.085 1.00 0.00 C ATOM 1101 NH1 ARG A 29 6.004 1.050 8.622 1.00 0.00 N ATOM 1102 NH2 ARG A 29 4.006 0.661 7.512 1.00 0.00 N ATOM 0 H ARG A 29 6.713 5.322 5.008 1.00 0.00 H new ATOM 0 HA ARG A 29 4.160 4.613 6.096 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.587 5.445 7.128 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.629 6.906 7.269 1.00 0.00 H new ATOM 0 HG2 ARG A 29 5.004 5.905 9.258 1.00 0.00 H new ATOM 0 HG3 ARG A 29 3.788 5.186 8.221 1.00 0.00 H new ATOM 0 HD2 ARG A 29 6.422 3.748 8.373 1.00 0.00 H new ATOM 0 HD3 ARG A 29 5.433 3.713 9.820 1.00 0.00 H new ATOM 0 HE ARG A 29 3.658 3.109 7.708 1.00 0.00 H new ATOM 0 HH11 ARG A 29 6.650 1.705 9.063 1.00 0.00 H new ATOM 0 HH12 ARG A 29 6.230 0.056 8.587 1.00 0.00 H new ATOM 0 HH21 ARG A 29 3.136 1.009 7.109 1.00 0.00 H new ATOM 0 HH22 ARG A 29 4.224 -0.335 7.472 1.00 0.00 H new ATOM 1115 N ALA A 30 4.610 7.478 4.597 1.00 0.00 N ATOM 1116 CA ALA A 30 3.945 8.660 4.078 1.00 0.00 C ATOM 1117 C ALA A 30 2.678 8.241 3.328 1.00 0.00 C ATOM 1118 O ALA A 30 2.581 7.111 2.852 1.00 0.00 O ATOM 1119 CB ALA A 30 4.914 9.446 3.192 1.00 0.00 C ATOM 0 H ALA A 30 5.566 7.347 4.266 1.00 0.00 H new ATOM 0 HA ALA A 30 3.643 9.318 4.893 1.00 0.00 H new ATOM 0 HB1 ALA A 30 4.414 10.333 2.803 1.00 0.00 H new ATOM 0 HB2 ALA A 30 5.781 9.747 3.779 1.00 0.00 H new ATOM 0 HB3 ALA A 30 5.238 8.819 2.362 1.00 0.00 H new ATOM 1125 N PRO A 31 1.715 9.198 3.245 1.00 0.00 N ATOM 1126 CA PRO A 31 0.460 8.938 2.561 1.00 0.00 C ATOM 1127 C PRO A 31 0.650 8.949 1.043 1.00 0.00 C ATOM 1128 O PRO A 31 1.570 9.586 0.533 1.00 0.00 O ATOM 1129 CB PRO A 31 -0.485 10.024 3.048 1.00 0.00 C ATOM 1130 CG PRO A 31 0.399 11.119 3.623 1.00 0.00 C ATOM 1131 CD PRO A 31 1.796 10.547 3.797 1.00 0.00 C ATOM 0 HA PRO A 31 0.058 7.949 2.782 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -1.097 10.405 2.230 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -1.169 9.637 3.804 1.00 0.00 H new ATOM 0 HG2 PRO A 31 0.420 11.982 2.957 1.00 0.00 H new ATOM 0 HG3 PRO A 31 0.006 11.464 4.579 1.00 0.00 H new ATOM 0 HD2 PRO A 31 2.538 11.147 3.270 1.00 0.00 H new ATOM 0 HD3 PRO A 31 2.088 10.528 4.847 1.00 0.00 H new ATOM 1139 N ARG A 32 -0.235 8.235 0.363 1.00 0.00 N ATOM 1140 CA ARG A 32 -0.176 8.154 -1.087 1.00 0.00 C ATOM 1141 C ARG A 32 -0.215 9.556 -1.699 1.00 0.00 C ATOM 1142 O ARG A 32 -1.263 10.199 -1.719 1.00 0.00 O ATOM 1143 CB ARG A 32 -1.341 7.331 -1.640 1.00 0.00 C ATOM 1144 CG ARG A 32 -1.341 5.917 -1.055 1.00 0.00 C ATOM 1145 CD ARG A 32 -0.907 4.890 -2.102 1.00 0.00 C ATOM 1146 NE ARG A 32 0.391 4.292 -1.716 1.00 0.00 N ATOM 1147 CZ ARG A 32 0.615 3.662 -0.544 1.00 0.00 C ATOM 1148 NH1 ARG A 32 -0.372 3.543 0.370 1.00 0.00 N ATOM 1149 NH2 ARG A 32 1.814 3.165 -0.303 1.00 0.00 N ATOM 0 H ARG A 32 -0.997 7.707 0.789 1.00 0.00 H new ATOM 0 HA ARG A 32 0.760 7.663 -1.354 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -2.284 7.825 -1.405 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -1.270 7.279 -2.726 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -0.669 5.874 -0.198 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -2.338 5.671 -0.690 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -1.663 4.110 -2.194 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.821 5.367 -3.078 1.00 0.00 H new ATOM 0 HE ARG A 32 1.164 4.360 -2.377 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -1.295 3.931 0.177 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -0.194 3.065 1.253 1.00 0.00 H new ATOM 0 HH21 ARG A 32 2.555 3.260 -0.998 1.00 0.00 H new ATOM 0 HH22 ARG A 32 2.000 2.686 0.578 1.00 0.00 H new ATOM 1162 N LYS A 33 0.941 9.987 -2.183 1.00 0.00 N ATOM 1163 CA LYS A 33 1.051 11.301 -2.795 1.00 0.00 C ATOM 1164 C LYS A 33 1.771 11.174 -4.139 1.00 0.00 C ATOM 1165 O LYS A 33 2.095 10.070 -4.571 1.00 0.00 O ATOM 1166 CB LYS A 33 1.717 12.286 -1.830 1.00 0.00 C ATOM 1167 CG LYS A 33 0.675 12.992 -0.961 1.00 0.00 C ATOM 1168 CD LYS A 33 1.331 14.045 -0.067 1.00 0.00 C ATOM 1169 CE LYS A 33 0.549 15.361 -0.105 1.00 0.00 C ATOM 1170 NZ LYS A 33 0.336 15.878 1.265 1.00 0.00 N ATOM 0 H LYS A 33 1.808 9.451 -2.164 1.00 0.00 H new ATOM 0 HA LYS A 33 0.062 11.711 -3.001 1.00 0.00 H new ATOM 0 HB2 LYS A 33 2.426 11.755 -1.195 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.286 13.025 -2.394 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -0.074 13.465 -1.596 1.00 0.00 H new ATOM 0 HG3 LYS A 33 0.154 12.260 -0.344 1.00 0.00 H new ATOM 0 HD2 LYS A 33 1.381 13.677 0.958 1.00 0.00 H new ATOM 0 HD3 LYS A 33 2.356 14.217 -0.394 1.00 0.00 H new ATOM 0 HE2 LYS A 33 1.093 16.097 -0.697 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -0.412 15.205 -0.595 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -0.196 16.771 1.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -0.202 15.182 1.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 1.256 16.046 1.720 1.00 0.00 H new ATOM 1183 N LYS A 34 2.001 12.321 -4.761 1.00 0.00 N ATOM 1184 CA LYS A 34 2.676 12.352 -6.048 1.00 0.00 C ATOM 1185 C LYS A 34 3.484 13.646 -6.163 1.00 0.00 C ATOM 1186 O LYS A 34 3.330 14.394 -7.127 1.00 0.00 O ATOM 1187 CB LYS A 34 1.673 12.150 -7.184 1.00 0.00 C ATOM 1188 CG LYS A 34 2.104 11.003 -8.101 1.00 0.00 C ATOM 1189 CD LYS A 34 0.918 10.466 -8.903 1.00 0.00 C ATOM 1190 CE LYS A 34 1.395 9.655 -10.110 1.00 0.00 C ATOM 1191 NZ LYS A 34 1.622 10.542 -11.273 1.00 0.00 N ATOM 0 H LYS A 34 1.732 13.236 -4.398 1.00 0.00 H new ATOM 0 HA LYS A 34 3.383 11.526 -6.128 1.00 0.00 H new ATOM 0 HB2 LYS A 34 0.687 11.938 -6.770 1.00 0.00 H new ATOM 0 HB3 LYS A 34 1.584 13.069 -7.763 1.00 0.00 H new ATOM 0 HG2 LYS A 34 2.881 11.350 -8.782 1.00 0.00 H new ATOM 0 HG3 LYS A 34 2.538 10.200 -7.505 1.00 0.00 H new ATOM 0 HD2 LYS A 34 0.295 9.841 -8.263 1.00 0.00 H new ATOM 0 HD3 LYS A 34 0.297 11.296 -9.240 1.00 0.00 H new ATOM 0 HE2 LYS A 34 2.317 9.129 -9.861 1.00 0.00 H new ATOM 0 HE3 LYS A 34 0.653 8.897 -10.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 1.945 9.976 -12.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 0.735 11.025 -11.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 2.346 11.249 -11.034 1.00 0.00 H new ATOM 1204 N GLY A 35 4.328 13.870 -5.166 1.00 0.00 N ATOM 1205 CA GLY A 35 5.160 15.061 -5.143 1.00 0.00 C ATOM 1206 C GLY A 35 6.544 14.772 -5.729 1.00 0.00 C ATOM 1207 O GLY A 35 7.244 13.874 -5.264 1.00 0.00 O ATOM 0 H GLY A 35 4.453 13.247 -4.368 1.00 0.00 H new ATOM 0 HA2 GLY A 35 4.679 15.857 -5.712 1.00 0.00 H new ATOM 0 HA3 GLY A 35 5.262 15.418 -4.118 1.00 0.00 H new ATOM 1211 N CYS A 36 6.898 15.552 -6.741 1.00 0.00 N ATOM 1212 CA CYS A 36 8.185 15.392 -7.394 1.00 0.00 C ATOM 1213 C CYS A 36 9.283 15.623 -6.354 1.00 0.00 C ATOM 1214 O CYS A 36 9.379 16.705 -5.778 1.00 0.00 O ATOM 1215 CB CYS A 36 8.330 16.328 -8.595 1.00 0.00 C ATOM 1216 SG CYS A 36 10.036 16.246 -9.251 1.00 0.00 S ATOM 0 H CYS A 36 6.315 16.296 -7.124 1.00 0.00 H new ATOM 0 HA CYS A 36 8.271 14.381 -7.793 1.00 0.00 H new ATOM 0 HB2 CYS A 36 7.619 16.048 -9.372 1.00 0.00 H new ATOM 0 HB3 CYS A 36 8.094 17.350 -8.300 1.00 0.00 H new ATOM 0 HG CYS A 36 10.021 16.478 -10.530 1.00 0.00 H new ATOM 1221 N TRP A 37 10.085 14.588 -6.147 1.00 0.00 N ATOM 1222 CA TRP A 37 11.173 14.666 -5.187 1.00 0.00 C ATOM 1223 C TRP A 37 12.378 15.296 -5.887 1.00 0.00 C ATOM 1224 O TRP A 37 13.519 14.917 -5.628 1.00 0.00 O ATOM 1225 CB TRP A 37 11.479 13.288 -4.594 1.00 0.00 C ATOM 1226 CG TRP A 37 10.520 12.188 -5.049 1.00 0.00 C ATOM 1227 CD1 TRP A 37 9.277 11.941 -4.611 1.00 0.00 C ATOM 1228 CD2 TRP A 37 10.776 11.187 -6.057 1.00 0.00 C ATOM 1229 NE1 TRP A 37 8.717 10.860 -5.259 1.00 0.00 N ATOM 1230 CE2 TRP A 37 9.657 10.386 -6.167 1.00 0.00 C ATOM 1231 CE3 TRP A 37 11.915 10.965 -6.851 1.00 0.00 C ATOM 1232 CZ2 TRP A 37 9.568 9.311 -7.057 1.00 0.00 C ATOM 1233 CZ3 TRP A 37 11.810 9.886 -7.735 1.00 0.00 C ATOM 1234 CH2 TRP A 37 10.692 9.071 -7.858 1.00 0.00 C ATOM 0 H TRP A 37 10.003 13.692 -6.627 1.00 0.00 H new ATOM 0 HA TRP A 37 10.896 15.294 -4.340 1.00 0.00 H new ATOM 0 HB2 TRP A 37 12.496 13.005 -4.866 1.00 0.00 H new ATOM 0 HB3 TRP A 37 11.447 13.357 -3.507 1.00 0.00 H new ATOM 0 HD1 TRP A 37 8.777 12.517 -3.846 1.00 0.00 H new ATOM 0 HE1 TRP A 37 7.784 10.478 -5.101 1.00 0.00 H new ATOM 0 HE3 TRP A 37 12.801 11.579 -6.784 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 8.681 8.699 -7.123 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 12.659 9.671 -8.367 1.00 0.00 H new ATOM 0 HH2 TRP A 37 10.689 8.257 -8.567 1.00 0.00 H new ATOM 1245 N LYS A 38 12.083 16.248 -6.761 1.00 0.00 N ATOM 1246 CA LYS A 38 13.128 16.935 -7.501 1.00 0.00 C ATOM 1247 C LYS A 38 12.907 18.445 -7.402 1.00 0.00 C ATOM 1248 O LYS A 38 13.835 19.193 -7.096 1.00 0.00 O ATOM 1249 CB LYS A 38 13.197 16.415 -8.939 1.00 0.00 C ATOM 1250 CG LYS A 38 14.642 16.125 -9.348 1.00 0.00 C ATOM 1251 CD LYS A 38 15.117 14.788 -8.777 1.00 0.00 C ATOM 1252 CE LYS A 38 16.285 14.989 -7.809 1.00 0.00 C ATOM 1253 NZ LYS A 38 17.283 13.909 -7.971 1.00 0.00 N ATOM 0 H LYS A 38 11.135 16.559 -6.973 1.00 0.00 H new ATOM 0 HA LYS A 38 14.105 16.726 -7.065 1.00 0.00 H new ATOM 0 HB2 LYS A 38 12.600 15.507 -9.030 1.00 0.00 H new ATOM 0 HB3 LYS A 38 12.764 17.151 -9.617 1.00 0.00 H new ATOM 0 HG2 LYS A 38 14.719 16.108 -10.435 1.00 0.00 H new ATOM 0 HG3 LYS A 38 15.291 16.926 -8.995 1.00 0.00 H new ATOM 0 HD2 LYS A 38 14.293 14.296 -8.261 1.00 0.00 H new ATOM 0 HD3 LYS A 38 15.423 14.129 -9.590 1.00 0.00 H new ATOM 0 HE2 LYS A 38 16.754 15.956 -7.991 1.00 0.00 H new ATOM 0 HE3 LYS A 38 15.917 15.001 -6.783 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 18.069 14.060 -7.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 16.836 12.991 -7.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 17.647 13.916 -8.945 1.00 0.00 H new ATOM 1266 N CYS A 39 11.674 18.849 -7.669 1.00 0.00 N ATOM 1267 CA CYS A 39 11.320 20.258 -7.615 1.00 0.00 C ATOM 1268 C CYS A 39 10.426 20.482 -6.394 1.00 0.00 C ATOM 1269 O CYS A 39 10.452 21.551 -5.788 1.00 0.00 O ATOM 1270 CB CYS A 39 10.648 20.723 -8.908 1.00 0.00 C ATOM 1271 SG CYS A 39 9.244 19.621 -9.315 1.00 0.00 S ATOM 0 H CYS A 39 10.908 18.226 -7.923 1.00 0.00 H new ATOM 0 HA CYS A 39 12.224 20.859 -7.517 1.00 0.00 H new ATOM 0 HB2 CYS A 39 10.296 21.748 -8.796 1.00 0.00 H new ATOM 0 HB3 CYS A 39 11.371 20.722 -9.724 1.00 0.00 H new ATOM 0 HG CYS A 39 9.651 18.386 -9.329 1.00 0.00 H new ATOM 1276 N GLY A 40 9.654 19.455 -6.070 1.00 0.00 N ATOM 1277 CA GLY A 40 8.752 19.525 -4.933 1.00 0.00 C ATOM 1278 C GLY A 40 7.344 19.929 -5.373 1.00 0.00 C ATOM 1279 O GLY A 40 6.558 20.430 -4.571 1.00 0.00 O ATOM 0 H GLY A 40 9.635 18.569 -6.575 1.00 0.00 H new ATOM 0 HA2 GLY A 40 8.717 18.557 -4.433 1.00 0.00 H new ATOM 0 HA3 GLY A 40 9.131 20.245 -4.208 1.00 0.00 H new ATOM 1283 N LYS A 41 7.068 19.696 -6.649 1.00 0.00 N ATOM 1284 CA LYS A 41 5.768 20.029 -7.206 1.00 0.00 C ATOM 1285 C LYS A 41 4.864 18.796 -7.153 1.00 0.00 C ATOM 1286 O LYS A 41 5.238 17.728 -7.633 1.00 0.00 O ATOM 1287 CB LYS A 41 5.923 20.619 -8.609 1.00 0.00 C ATOM 1288 CG LYS A 41 5.133 21.923 -8.745 1.00 0.00 C ATOM 1289 CD LYS A 41 4.326 21.942 -10.045 1.00 0.00 C ATOM 1290 CE LYS A 41 3.183 22.957 -9.967 1.00 0.00 C ATOM 1291 NZ LYS A 41 2.114 22.463 -9.071 1.00 0.00 N ATOM 0 H LYS A 41 7.723 19.281 -7.312 1.00 0.00 H new ATOM 0 HA LYS A 41 5.285 20.804 -6.611 1.00 0.00 H new ATOM 0 HB2 LYS A 41 6.977 20.805 -8.815 1.00 0.00 H new ATOM 0 HB3 LYS A 41 5.575 19.900 -9.351 1.00 0.00 H new ATOM 0 HG2 LYS A 41 4.461 22.036 -7.894 1.00 0.00 H new ATOM 0 HG3 LYS A 41 5.818 22.771 -8.725 1.00 0.00 H new ATOM 0 HD2 LYS A 41 4.981 22.190 -10.880 1.00 0.00 H new ATOM 0 HD3 LYS A 41 3.922 20.949 -10.241 1.00 0.00 H new ATOM 0 HE2 LYS A 41 3.561 23.912 -9.601 1.00 0.00 H new ATOM 0 HE3 LYS A 41 2.778 23.135 -10.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 1.227 22.965 -9.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 1.978 21.443 -9.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 2.384 22.634 -8.081 1.00 0.00 H new ATOM 1304 N GLU A 42 3.692 18.986 -6.565 1.00 0.00 N ATOM 1305 CA GLU A 42 2.732 17.902 -6.443 1.00 0.00 C ATOM 1306 C GLU A 42 1.849 17.832 -7.692 1.00 0.00 C ATOM 1307 O GLU A 42 1.079 18.752 -7.964 1.00 0.00 O ATOM 1308 CB GLU A 42 1.883 18.061 -5.180 1.00 0.00 C ATOM 1309 CG GLU A 42 1.020 19.321 -5.255 1.00 0.00 C ATOM 1310 CD GLU A 42 -0.465 18.963 -5.364 1.00 0.00 C ATOM 1311 OE1 GLU A 42 -1.058 19.105 -6.444 1.00 0.00 O ATOM 1312 OE2 GLU A 42 -1.001 18.522 -4.277 1.00 0.00 O ATOM 0 H GLU A 42 3.385 19.874 -6.168 1.00 0.00 H new ATOM 0 HA GLU A 42 3.281 16.964 -6.356 1.00 0.00 H new ATOM 0 HB2 GLU A 42 1.245 17.186 -5.054 1.00 0.00 H new ATOM 0 HB3 GLU A 42 2.532 18.112 -4.305 1.00 0.00 H new ATOM 0 HG2 GLU A 42 1.186 19.933 -4.369 1.00 0.00 H new ATOM 0 HG3 GLU A 42 1.318 19.919 -6.116 1.00 0.00 H new ATOM 1320 N GLY A 43 1.991 16.732 -8.416 1.00 0.00 N ATOM 1321 CA GLY A 43 1.216 16.531 -9.628 1.00 0.00 C ATOM 1322 C GLY A 43 2.017 15.741 -10.666 1.00 0.00 C ATOM 1323 O GLY A 43 1.535 14.738 -11.195 1.00 0.00 O ATOM 0 H GLY A 43 2.631 15.971 -8.187 1.00 0.00 H new ATOM 0 HA2 GLY A 43 0.295 15.998 -9.391 1.00 0.00 H new ATOM 0 HA3 GLY A 43 0.927 17.496 -10.044 1.00 0.00 H new ATOM 1327 N HIS A 44 3.224 16.219 -10.925 1.00 0.00 N ATOM 1328 CA HIS A 44 4.096 15.571 -11.890 1.00 0.00 C ATOM 1329 C HIS A 44 5.106 14.686 -11.154 1.00 0.00 C ATOM 1330 O HIS A 44 5.068 14.582 -9.929 1.00 0.00 O ATOM 1331 CB HIS A 44 4.763 16.603 -12.800 1.00 0.00 C ATOM 1332 CG HIS A 44 5.898 17.355 -12.147 1.00 0.00 C ATOM 1333 ND1 HIS A 44 5.738 18.603 -11.570 1.00 0.00 N ATOM 1334 CD2 HIS A 44 7.211 17.022 -11.984 1.00 0.00 C ATOM 1335 CE1 HIS A 44 6.908 18.994 -11.087 1.00 0.00 C ATOM 1336 NE2 HIS A 44 7.819 18.013 -11.346 1.00 0.00 N ATOM 0 H HIS A 44 3.620 17.049 -10.483 1.00 0.00 H new ATOM 0 HA HIS A 44 3.507 14.926 -12.543 1.00 0.00 H new ATOM 0 HB2 HIS A 44 5.139 16.098 -13.690 1.00 0.00 H new ATOM 0 HB3 HIS A 44 4.011 17.318 -13.133 1.00 0.00 H new ATOM 0 HD2 HIS A 44 7.676 16.106 -12.318 1.00 0.00 H new ATOM 0 HE1 HIS A 44 7.106 19.926 -10.578 1.00 0.00 H new ATOM 0 HE2 HIS A 44 8.806 18.037 -11.091 1.00 0.00 H new ATOM 1344 N GLN A 45 5.985 14.074 -11.934 1.00 0.00 N ATOM 1345 CA GLN A 45 7.003 13.203 -11.373 1.00 0.00 C ATOM 1346 C GLN A 45 8.367 13.513 -11.992 1.00 0.00 C ATOM 1347 O GLN A 45 8.444 14.099 -13.071 1.00 0.00 O ATOM 1348 CB GLN A 45 6.634 11.731 -11.568 1.00 0.00 C ATOM 1349 CG GLN A 45 6.775 11.320 -13.035 1.00 0.00 C ATOM 1350 CD GLN A 45 5.661 10.355 -13.444 1.00 0.00 C ATOM 1351 OE1 GLN A 45 4.497 10.539 -13.126 1.00 0.00 O ATOM 1352 NE2 GLN A 45 6.080 9.318 -14.164 1.00 0.00 N ATOM 0 H GLN A 45 6.013 14.164 -12.950 1.00 0.00 H new ATOM 0 HA GLN A 45 7.062 13.390 -10.301 1.00 0.00 H new ATOM 0 HB2 GLN A 45 7.277 11.106 -10.948 1.00 0.00 H new ATOM 0 HB3 GLN A 45 5.610 11.562 -11.236 1.00 0.00 H new ATOM 0 HG2 GLN A 45 6.744 12.206 -13.669 1.00 0.00 H new ATOM 0 HG3 GLN A 45 7.745 10.849 -13.193 1.00 0.00 H new ATOM 0 HE21 GLN A 45 7.069 9.224 -14.395 1.00 0.00 H new ATOM 0 HE22 GLN A 45 5.412 8.617 -14.485 1.00 0.00 H new ATOM 1361 N MET A 46 9.410 13.106 -11.284 1.00 0.00 N ATOM 1362 CA MET A 46 10.767 13.333 -11.751 1.00 0.00 C ATOM 1363 C MET A 46 10.946 12.823 -13.183 1.00 0.00 C ATOM 1364 O MET A 46 11.600 13.471 -13.999 1.00 0.00 O ATOM 1365 CB MET A 46 11.752 12.614 -10.827 1.00 0.00 C ATOM 1366 CG MET A 46 13.139 12.525 -11.467 1.00 0.00 C ATOM 1367 SD MET A 46 13.738 14.161 -11.855 1.00 0.00 S ATOM 1368 CE MET A 46 14.658 13.809 -13.343 1.00 0.00 C ATOM 0 H MET A 46 9.343 12.620 -10.390 1.00 0.00 H new ATOM 0 HA MET A 46 10.961 14.406 -11.740 1.00 0.00 H new ATOM 0 HB2 MET A 46 11.819 13.145 -9.877 1.00 0.00 H new ATOM 0 HB3 MET A 46 11.384 11.612 -10.607 1.00 0.00 H new ATOM 0 HG2 MET A 46 13.831 12.027 -10.788 1.00 0.00 H new ATOM 0 HG3 MET A 46 13.092 11.921 -12.373 1.00 0.00 H new ATOM 0 HE1 MET A 46 15.592 14.371 -13.335 1.00 0.00 H new ATOM 0 HE2 MET A 46 14.877 12.742 -13.392 1.00 0.00 H new ATOM 0 HE3 MET A 46 14.068 14.098 -14.213 1.00 0.00 H new ATOM 1378 N LYS A 47 10.355 11.667 -13.444 1.00 0.00 N ATOM 1379 CA LYS A 47 10.440 11.063 -14.764 1.00 0.00 C ATOM 1380 C LYS A 47 9.971 12.073 -15.813 1.00 0.00 C ATOM 1381 O LYS A 47 10.474 12.085 -16.936 1.00 0.00 O ATOM 1382 CB LYS A 47 9.674 9.740 -14.797 1.00 0.00 C ATOM 1383 CG LYS A 47 10.510 8.639 -15.453 1.00 0.00 C ATOM 1384 CD LYS A 47 9.701 7.895 -16.518 1.00 0.00 C ATOM 1385 CE LYS A 47 8.754 6.879 -15.875 1.00 0.00 C ATOM 1386 NZ LYS A 47 9.212 5.499 -16.148 1.00 0.00 N ATOM 0 H LYS A 47 9.815 11.132 -12.764 1.00 0.00 H new ATOM 0 HA LYS A 47 11.473 10.812 -15.003 1.00 0.00 H new ATOM 0 HB2 LYS A 47 9.408 9.444 -13.782 1.00 0.00 H new ATOM 0 HB3 LYS A 47 8.741 9.869 -15.346 1.00 0.00 H new ATOM 0 HG2 LYS A 47 11.400 9.075 -15.906 1.00 0.00 H new ATOM 0 HG3 LYS A 47 10.851 7.936 -14.693 1.00 0.00 H new ATOM 0 HD2 LYS A 47 9.128 8.609 -17.109 1.00 0.00 H new ATOM 0 HD3 LYS A 47 10.378 7.384 -17.203 1.00 0.00 H new ATOM 0 HE2 LYS A 47 8.707 7.047 -14.799 1.00 0.00 H new ATOM 0 HE3 LYS A 47 7.745 7.017 -16.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 8.558 4.822 -15.705 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 9.234 5.337 -17.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 10.166 5.366 -15.756 1.00 0.00 H new ATOM 1399 N ASP A 48 9.013 12.896 -15.411 1.00 0.00 N ATOM 1400 CA ASP A 48 8.471 13.906 -16.303 1.00 0.00 C ATOM 1401 C ASP A 48 8.556 15.275 -15.626 1.00 0.00 C ATOM 1402 O ASP A 48 7.630 16.079 -15.725 1.00 0.00 O ATOM 1403 CB ASP A 48 7.001 13.627 -16.623 1.00 0.00 C ATOM 1404 CG ASP A 48 6.617 13.793 -18.094 1.00 0.00 C ATOM 1405 OD1 ASP A 48 7.201 14.612 -18.818 1.00 0.00 O ATOM 1406 OD2 ASP A 48 5.659 13.029 -18.497 1.00 0.00 O ATOM 0 H ASP A 48 8.599 12.883 -14.479 1.00 0.00 H new ATOM 0 HA ASP A 48 9.050 13.887 -17.226 1.00 0.00 H new ATOM 0 HB2 ASP A 48 6.764 12.609 -16.314 1.00 0.00 H new ATOM 0 HB3 ASP A 48 6.381 14.294 -16.024 1.00 0.00 H new ATOM 1412 N CYS A 49 9.675 15.499 -14.953 1.00 0.00 N ATOM 1413 CA CYS A 49 9.892 16.758 -14.260 1.00 0.00 C ATOM 1414 C CYS A 49 9.732 17.896 -15.269 1.00 0.00 C ATOM 1415 O CYS A 49 10.562 18.062 -16.162 1.00 0.00 O ATOM 1416 CB CYS A 49 11.258 16.795 -13.570 1.00 0.00 C ATOM 1417 SG CYS A 49 11.394 18.297 -12.533 1.00 0.00 S ATOM 0 H CYS A 49 10.441 14.830 -14.873 1.00 0.00 H new ATOM 0 HA CYS A 49 9.153 16.871 -13.466 1.00 0.00 H new ATOM 0 HB2 CYS A 49 11.388 15.905 -12.954 1.00 0.00 H new ATOM 0 HB3 CYS A 49 12.052 16.785 -14.316 1.00 0.00 H new ATOM 0 HG CYS A 49 12.556 18.318 -11.950 1.00 0.00 H new ATOM 1422 N THR A 50 8.658 18.652 -15.095 1.00 0.00 N ATOM 1423 CA THR A 50 8.377 19.770 -15.980 1.00 0.00 C ATOM 1424 C THR A 50 9.189 20.997 -15.562 1.00 0.00 C ATOM 1425 O THR A 50 9.024 22.078 -16.126 1.00 0.00 O ATOM 1426 CB THR A 50 6.866 20.010 -15.975 1.00 0.00 C ATOM 1427 OG1 THR A 50 6.684 21.094 -16.881 1.00 0.00 O ATOM 1428 CG2 THR A 50 6.365 20.554 -14.635 1.00 0.00 C ATOM 0 H THR A 50 7.971 18.512 -14.354 1.00 0.00 H new ATOM 0 HA THR A 50 8.681 19.551 -17.003 1.00 0.00 H new ATOM 0 HB THR A 50 6.349 19.078 -16.204 1.00 0.00 H new ATOM 0 HG1 THR A 50 7.471 21.678 -16.855 1.00 0.00 H new ATOM 0 HG21 THR A 50 5.287 20.707 -14.685 1.00 0.00 H new ATOM 0 HG22 THR A 50 6.594 19.840 -13.844 1.00 0.00 H new ATOM 0 HG23 THR A 50 6.857 21.503 -14.421 1.00 0.00 H new